1-[1-[3-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]pyridin-1-ium-4-yl]-2-bromanyl-ethanone; phosphonato phosphate

Systemtic Name: 1-[1-[3-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]pyridin-1-ium-4-yl]-2-bromanyl-ethanone; phosphonato phosphate Openeye Name: 1-[1-[3-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]propyl]pyridin-1-ium-4-yl]-2-bromo-ethanone; phosphonato phosphate CAS Name: 1-[1-[3-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]propyl]-4-pyridin-1-iumyl]-2-bromoethanone; phosphonato phosphate IUPAC Name: 1-[1-[3-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl]pyridin-1-ium-4-yl]-2-bromoethanone; phosphonato phosphate Traditional Name: 1-[1-[3-[(2R,3R,4S,5R)-2-adenin-9-yl-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]propyl]pyridin-1-ium-4-yl]-2-bromo-ethanone; phosphonato phosphate Formula: C80H96Br4N24O27P2 MolecularWeight: 2207.326362

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Descriptors Computed from Structure

Canonical SMILES:

C1=C[N+](=CC=C1C(=O)CBr)CCCC2(C(C(C(O2)CO)O)O)N3C=NC4=C3N=CN=C4N.C1=C[N+](=CC=C1C(=O)CBr)CCCC2(C(C(C(O2)CO)O)O)N3C=NC4=C3N=CN=C4N.C1=C[N+](=CC=C1C(=O)CBr)CCCC2(C(C(C(O2)CO)O)O)N3C=NC4=C3N=CN=C4N.C1=C[N+](=CC=C1C(=O)CBr)CCCC2(C(C(C(O2)CO)O)O)N3C=NC4=C3N=CN=C4N.[O-]P(=O)([O-])OP(=O)([O-])[O-]

Isomeric SMILES

C1=C[N+](=CC=C1C(=O)CBr)CCC[C@@]2([C@@H]([C@@H]([C@H](O2)CO)O)O)N3C=NC4=C3N=CN=C4N.C1=C[N+](=CC=C1C(=O)CBr)CCC[C@@]2([C@@H]([C@@H]([C@H](O2)CO)O)O)N3C=NC4=C3N=CN=C4N.C1=C[N+](=CC=C1C(=O)CBr)CCC[C@@]2([C@@H]([C@@H]([C@H](O2)CO)O)O)N3C=NC4=C3N=CN=C4N.C1=C[N+](=CC=C1C(=O)CBr)CCC[C@@]2([C@@H]([C@@H]([C@H](O2)CO)O)O)N3C=NC4=C3N=CN=C4N.[O-]P(=O)([O-])OP(=O)([O-])[O-]

InChI

InChI=1S/4C20H23BrN6O5.H4O7P2/c4*21-8-13(29)12-2-6-26(7-3-12)5-1-4-20(17(31)16(30)14(9-28)32-20)27-11-25-15-18(22)23-10-24-19(15)27;1-8(2,3)7-9(4,5)6/h4*2-3,6-7,10-11,14,16-17,22,28,30-31H,1,4-5,8-9H2;(H2,1,2,3)(H2,4,5,6)/t4*14-,16-,17-,20-;/m1111./s1